(2S,12S,19S,22S)-22-((2S)-2-((1S,2S)-2-((2S)-2-((2S)-2-((3S,4R)-4-((3S,6S,13S,16S,19S,22S,25S,28S,31S,34S,41S,44S,47S,50S,53S)-1-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentyl)-22-(2-amino-2-oxoethyl)-44-(3-amino-3-oxopropyl)-31,41-bis(4-aminobutyl)-13-benzyl-19-(2-carboxyethyl)-3-(carboxymethyl)-37-(3-guanidinopropyl)-25-(4-hydroxybenzyl)-16,28-bis((R)-1-hydroxyethyl)-34,47-diisobutyl-9-isopropyl-6,50,53-trimethyl-1,4,7,11,14,17,20,23,26,29,32,35,39,42,45,48,51-heptadecaoxo-2,5,8,12,15,18,21,24,27,30,33,36,40,43,46,49,52-heptadecaazatetrapentacontanamido)pyrrolidine-3-carboxamido)-6-aminohexanamido)-3-(4-hydroxyphenyl)propanamido)cyclopentanecarboxamido)-4-amino-4-oxobutanamido)-12,16-bis(4-aminobutyl)-2-((R)-1-hydroxyethyl)-19-isobutyl-4,8,11,14,18,21-hexaoxo-3,7,10,13,17,20-hexaazatetracosane-1,24-dioic acid

ID: ALA4283432

PubChem CID: 145992547

Max Phase: Preclinical

Molecular Formula: C166H265N45O47

Molecular Weight: 3643.21

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(=N)N)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C

Standard InChI: InChI=1S/C166H265N45O47/c1-83(2)64-114(152(244)184-87(9)140(232)183-88(10)142(234)208-125-80-177-79-104(125)145(237)194-109(40-22-27-60-170)148(240)204-118(68-95-44-48-100(216)49-45-95)156(248)192-105-42-29-36-102(105)143(235)199-121(73-127(173)219)158(250)207-124(77-136(230)231)160(252)203-116(66-85(5)6)155(247)187-97(34-19-24-57-167)71-130(222)189-107(38-20-25-58-168)146(238)181-81-133(225)179-63-56-129(221)209-139(92(14)214)165(257)258)201-150(242)111(52-54-126(172)218)195-147(239)108(39-21-26-59-169)190-131(223)72-98(35-31-62-180-166(175)176)188-154(246)115(65-84(3)4)202-149(241)110(41-23-28-61-171)196-163(255)137(90(12)212)211-162(254)119(69-96-46-50-101(217)51-47-96)205-159(251)122(74-128(174)220)206-151(243)112(53-55-134(226)227)197-164(256)138(91(13)213)210-161(253)117(67-94-32-17-16-18-33-94)191-132(224)75-113(86(7)8)198-141(233)89(11)185-153(245)123(76-135(228)229)200-144(236)103-37-30-43-106(103)193-157(249)120(186-93(15)215)70-99-78-178-82-182-99/h16-18,32-33,44-51,78,82-92,97-98,102-125,137-139,177,212-214,216-217H,19-31,34-43,52-77,79-81,167-171H2,1-15H3,(H2,172,218)(H2,173,219)(H2,174,220)(H,178,182)(H,179,225)(H,181,238)(H,183,232)(H,184,244)(H,185,245)(H,186,215)(H,187,247)(H,188,246)(H,189,222)(H,190,223)(H,191,224)(H,192,248)(H,193,249)(H,194,237)(H,195,239)(H,196,255)(H,197,256)(H,198,233)(H,199,235)(H,200,236)(H,201,242)(H,202,241)(H,203,252)(H,204,240)(H,205,251)(H,206,243)(H,207,250)(H,208,234)(H,209,221)(H,210,253)(H,211,254)(H,226,227)(H,228,229)(H,230,231)(H,257,258)(H4,175,176,180)/t87-,88-,89-,90+,91+,92+,97?,98?,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113?,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,137-,138-,139-/m0/s1

Standard InChI Key: PANAWALKZDWMGB-JEUYGCBHSA-N

Molfile:

     RDKit          2D

258264  0  0  0  0  0  0  0  0999 V2000
   -4.7910   -1.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -1.2428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -2.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -2.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -4.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -5.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -4.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -3.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -5.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -3.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -5.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -6.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901   -5.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -4.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -4.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -3.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -5.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -5.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -6.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -6.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -7.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -7.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -7.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -6.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -6.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -8.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -8.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -9.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -7.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -7.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -6.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -7.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -9.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -8.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -7.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302   -8.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -9.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003   -7.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711   -6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488   -7.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -6.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155   -5.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828   -5.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935   -5.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661   -5.8604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -5.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1015   -4.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554   -5.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417   -6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1638   -6.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193   -7.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414   -7.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0485   -8.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791   -5.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -4.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751   -3.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880   -3.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0173   -2.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732   -3.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5596   -4.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2195   -3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5779   -2.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2177   -3.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9070   -4.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8555   -5.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5406   -5.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1153   -5.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   54.3880   -4.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.1176   -4.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   55.8099   -4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.5800   -5.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.5470   -4.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.7769   -3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0439   -2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.4692   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.2393   -4.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.6968   -4.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.7863    1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5051    1.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.5090    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.9371    0.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.2250    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7965    0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8029   -0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0927   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0953   -1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3870   -2.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.2286   -0.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.9474   -0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2368   -2.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.9491   -1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6653   -2.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.6689   -3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7816    2.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2273    1.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.9410    1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6457    2.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.6518    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9464    0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6631    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6685   -0.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.3749    0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.3687    1.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.0832    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7992    0.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.7931    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0752    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7827    3.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7806    3.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.4996    2.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.5048    1.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.2217    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9282    2.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.9334    1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2238    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9407    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9436   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.6471    1.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.3588    1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3525    2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0642    3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0593    3.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7716    4.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.7663    5.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0263   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8488   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1291    0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4785    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7990    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5032    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8000    1.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0248    0.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2143   -1.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0394   -1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1080   -0.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4848   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4095   -2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2356   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6782   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5043   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8797   -2.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3046   -0.8808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7536   -0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9508   -0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5734   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3802    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6605    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6513    1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9329    2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2252    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2427    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9619    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5062    2.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1536   -4.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9755   -3.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2137   -3.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5343   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8843   -3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5116   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7879   -1.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0929   -3.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9743   -1.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9477   -2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6458   -3.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3750   -2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0465   -4.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0732   -3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4017   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1266   -1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1534   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8354   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8086   -2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5069   -3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2627   -2.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4801   -4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2360   -2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9342   -3.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6697   -2.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3412   -4.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6963   -2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3678   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0740    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3844   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.6547    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8097   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1656   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6857   -3.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0766   -1.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7514   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4302   -2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2137   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9526   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0011   -0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7402   -0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7887    0.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7331   -5.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1677   -4.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9520   -4.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3866   -3.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5628   -3.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1282   -5.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0925   -6.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9158   -5.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5283   -4.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3143   -5.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4911   -6.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8805   -6.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2786   -6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3533   -4.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9641   -3.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9247   -4.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7485   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7879   -2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3956   -2.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0004   -2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3593   -3.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1497   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5844   -2.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7606   -3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3260   -4.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1135   -4.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2906   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0740   -5.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2512   -6.4968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5449   -3.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1558   -2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1224   -3.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9462   -2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9795   -1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5934   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4163   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3808   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2718   -4.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4489   -5.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8350   -6.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2322   -5.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5571   -2.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3414   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5176   -3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3051   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4822   -4.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9357   -2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0
  1  2  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  1
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  1 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 20 22  2  0
 18 20  1  1
 19 11  1  6
 25 30  1  0
 34 35  1  0
 21 23  1  0
 23 25  1  0
 25 24  2  0
 23 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 30 31  1  0
 31 34  1  0
 34 32  2  0
 31 33  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 41 43  1  0
 46 54  1  0
 57 61  1  0
 64 70  1  0
 41 42  2  0
 43 44  1  0
 44 46  1  0
 46 45  2  0
 44 47  1  6
 47 49  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 54 55  1  0
 55 57  1  1
 57 56  2  0
 55 58  1  0
 58 59  1  1
 58 60  1  0
 61 62  1  0
 62 64  1  0
 64 63  2  0
 62 65  1  6
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 70 71  1  0
 71 72  1  1
 72 73  1  0
 73 74  1  0
 73 75  2  0
 71 76  1  0
 78 77  1  0
 77 79  1  6
 79 80  1  0
 80 81  1  0
 81 82  2  0
 81 83  1  0
 84 85  1  0
 88 92  1  0
 85 86  1  0
 86 88  1  1
 88 87  2  0
 86 89  1  0
 89 90  1  6
 89 91  1  0
 84 93  2  0
 94 95  1  0
 98104  1  0
107108  1  0
 95 96  1  0
 96 98  1  0
 98 97  2  0
 96 99  1  6
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
104105  1  0
105107  1  0
107106  2  0
108109  1  0
 94110  2  0
114119  1  0
122127  1  0
130134  1  0
111112  1  0
112114  1  0
114113  2  0
112115  1  6
115116  1  0
116117  2  0
116118  1  0
119120  1  0
120122  1  0
122121  2  0
120123  1  1
123124  1  0
124125  2  0
124126  1  0
127128  1  0
128130  1  0
130129  2  0
128131  1  6
131132  1  0
132133  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
141142  1  0
142143  1  0
143144  1  0
144145  1  0
145141  1  0
144146  1  1
146111  1  0
146147  2  0
145148  1  6
152158  1  0
161148  1  0
150149  1  6
150152  1  0
152151  2  0
150153  1  0
153154  1  0
154155  1  0
155156  1  0
156157  1  0
159158  1  0
159161  1  0
161160  2  0
159162  1  1
162163  1  0
163164  2  0
164165  1  0
165166  2  0
166167  1  0
167168  2  0
168163  1  0
166169  1  0
170171  1  0
171172  1  0
172173  1  0
173174  1  0
174170  1  0
175149  1  0
175176  2  0
173175  1  1
174177  1  6
179180  1  0
183188  1  0
192193  1  0
197177  1  0
179178  2  0
180181  1  0
181183  1  0
183182  2  0
181184  1  1
184185  1  0
185186  1  0
185187  1  0
188189  1  0
189192  1  0
192190  2  0
189191  1  6
193194  1  0
194197  1  0
197195  2  0
194196  1  1
135198  1  0
198 94  1  0
109199  1  0
199 84  1  0
132200  1  0
179 77  1  0
 78201  1  0
201202  1  0
201203  2  0
205206  1  0
205204  2  0
206202  1  0
202207  1  1
207208  1  0
208209  1  0
209210  1  0
210211  1  0
 76213  1  0
216225  1  0
228232  1  0
235241  1  0
244253  1  0
 76212  2  0
213214  1  0
214216  1  0
216215  2  0
214217  1  6
217219  1  0
218219  2  0
219220  1  0
220221  2  0
221222  1  0
222223  2  0
223218  1  0
222224  1  0
225226  1  0
226228  1  1
228227  2  0
226229  1  0
229230  1  1
229231  1  0
232233  1  0
233235  1  0
235234  2  0
233236  1  6
236237  1  0
237238  1  0
238239  1  0
239240  1  0
241242  1  0
242244  1  0
244243  2  0
242245  1  1
245246  1  0
246247  1  0
246248  1  0
249250  1  0
250251  1  0
250252  2  0
253254  1  0
254255  1  0
255256  1  0
256257  1  0
257249  1  0
254258  1  0
258205  1  0
M  END

Associated Targets(Human)

VIPR2 Tchem Vasoactive intestinal polypeptide receptor 2 (744 Activities)

Discover Target: VIPR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VIPR1 Tchem Vasoactive intestinal polypeptide receptor 1 (1904 Activities)

Discover Target: VIPR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3643.21	Molecular Weight (Monoisotopic): 3640.9730	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source